GENERAL INFO

Title: 000100343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -878.913276108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3143 7.3922 -0.7908 7.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2689 -107.2201 -105.6171 -17.7316 6.8679 -2.8199

JOB |

Energies

Energy Value Units
SCF Done: -878.913277205 Eh
Zero-point correction 0.234959 Eh
Thermal correction to Energy 0.250850 Eh
Thermal correction to Enthalpy 0.251794 Eh
Thermal correction to Gibbs Free Energy 0.191696 Eh
Sum of electronic and zero-point Energies -878.678318 Eh
Sum of electronic and thermal Energies -878.662427 Eh
Sum of electronic and thermal Enthalpies -878.661483 Eh
Sum of electronic and thermal Free Energies -878.721581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5057 6.9872 -2.3502 7.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4010 -104.9707 -108.4114 19.2808 -1.2478 3.4200

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